PlantaeDB Logo
Login Sign-up

briarellin E

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 3219e60a-c930-4a03-9898-7ec38f6c04fc
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name [(1S,2S,3R,4S,7S,8R,11S,12R,14R,17S)-4,14-dihydroxy-4,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-12-yl] octanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H46O6/c1-6-7-8-9-10-11-23(30)34-22-15-20(29)17(2)14-21-25-24-19(12-13-27(25,4)31)18(3)16-32-28(22,5)26(24)33-21/h18-22,24-26,29,31H,2,6-16H2,1,3-5H3/t18-,19-,20+,21-,22+,24-,25-,26-,27-,28-/m0/s1
InChI Key KYMUVIPVMDQJFX-FKIWUTEQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H46O6
Molecular Weight 478.70 g/mol
Exact Mass 478.32943918 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.40
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of briarellin E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.6512 65.12%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6923 69.23%
OATP2B1 inhibitior - 0.5749 57.49%
OATP1B1 inhibitior + 0.8414 84.14%
OATP1B3 inhibitior + 0.9550 95.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.5947 59.47%
P-glycoprotein inhibitior + 0.5788 57.88%
P-glycoprotein substrate + 0.6332 63.32%
CYP3A4 substrate + 0.7171 71.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8554 85.54%
CYP3A4 inhibition - 0.5206 52.06%
CYP2C9 inhibition - 0.6285 62.85%
CYP2C19 inhibition - 0.7681 76.81%
CYP2D6 inhibition - 0.9396 93.96%
CYP1A2 inhibition - 0.7497 74.97%
CYP2C8 inhibition + 0.6718 67.18%
CYP inhibitory promiscuity - 0.8293 82.93%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5351 53.51%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9284 92.84%
Skin irritation + 0.6018 60.18%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.7654 76.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4813 48.13%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5582 55.82%
skin sensitisation - 0.8905 89.05%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.6403 64.03%
Acute Oral Toxicity (c) III 0.4163 41.63%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6936 69.36%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7617 76.17%
Aromatase binding + 0.7552 75.52%
PPAR gamma + 0.5673 56.73%
Honey bee toxicity - 0.7232 72.32%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.7418 74.18%
Fish aquatic toxicity + 0.9915 99.15%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.61% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.14% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.94% 91.11%
CHEMBL299 P17252 Protein kinase C alpha 96.94% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 94.15% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.81% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 92.14% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.91% 91.19%
CHEMBL2581 P07339 Cathepsin D 89.82% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.67% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.48% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.47% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.45% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.20% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.31% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.93% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.76% 97.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.67% 92.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.88% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.85% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.84% 93.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.75% 94.80%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.69% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.03% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.72% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.59% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.58% 82.69%
CHEMBL230 P35354 Cyclooxygenase-2 82.26% 89.63%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.63% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.57% 95.89%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.00% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.82% 96.90%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.33% 97.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 10696021
LOTUS LTS0254714
wikiData Q105147792